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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:05:23 UTC

Update Date

2021-09-26 23:17:03 UTC

HMDB ID

HMDB0259494

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide

Description

5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide, also known as 5-DTF-HNC, belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom. Based on a literature review very few articles have been published on 5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(1,1-dioxido-1,2-thiazinan-2-yl)-n-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05041413562D          

 30 33  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    1.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 16 15  2  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  2  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  4  0  0  0
 23 20  2  0  0  0  0
 24 17  1  0  0  0  0
 24 19  2  0  0  0  0
 25 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  1  0  0  0  0
 27 20  1  0  0  0  0
 30 11  1  0  0  0  0
 30 25  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  2  0  0  0  0
M  END

HMDB0259494
     RDKit          3D
5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyri...
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.8228    0.7173    2.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667    0.1848    0.9266 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3042    1.1976    0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503   -1.2718    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148   -2.3464    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -1.6634   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.2134   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -0.2573   -0.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.2670   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -0.2933    0.6717 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432    0.2026    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -0.4896    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -1.6727    2.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -0.2116    1.7888 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    0.1013    2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063   -0.1616    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -0.7326   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951   -0.9469   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.5944   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268   -0.8110   -2.0014 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883   -0.0246    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149    0.1917    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    1.3397    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    1.9068    0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    1.9620   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    3.0711   -1.3829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    3.6813   -2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    3.1558   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    2.0336   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    1.4062   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4310   -1.0702    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -1.6202    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -2.8165    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8516   -3.0697    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -2.3111   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -0.7505   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -2.0522   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -0.7429   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -1.4655    3.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    1.1779    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -0.4982    2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -1.0218   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -1.3954   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318    0.2433    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    0.6415    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.0508    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    4.5794   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    3.6649   -2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685    1.5807   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  8  2  1  0
 30  9  1  0
 22 16  1  0
 30 25  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
M  END

  Mrv0541 05041413562D          

 30 33  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    1.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 16 15  2  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  2  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  4  0  0  0
 23 20  2  0  0  0  0
 24 17  1  0  0  0  0
 24 19  2  0  0  0  0
 25 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  1  0  0  0  0
 27 20  1  0  0  0  0
 30 11  1  0  0  0  0
 30 25  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259494

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=NCC1=CC=C(F)C=C1)C1=C(O)C2=C(C=CC=N2)C(=N1)N1CCCCS1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)

> <INCHI_KEY>
DIDKWCOCQJWMDJ-UHFFFAOYSA-N

> <FORMULA>
C20H19FN4O4S

> <MOLECULAR_WEIGHT>
430.453

> <EXACT_MASS>
430.111104011

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.922302259183866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboximidic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.155868051333333

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.904554650989839

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.956321624990202

> <JCHEM_PKA_STRONGEST_BASIC>
3.6891519916109514

> <JCHEM_POLAR_SURFACE_AREA>
115.97999999999999

> <JCHEM_REFRACTIVITY>
108.31529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259494
     RDKit          3D
5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyri...
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.8228    0.7173    2.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667    0.1848    0.9266 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3042    1.1976    0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503   -1.2718    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148   -2.3464    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -1.6634   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.2134   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -0.2573   -0.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.2670   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -0.2933    0.6717 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432    0.2026    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -0.4896    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -1.6727    2.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -0.2116    1.7888 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    0.1013    2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063   -0.1616    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -0.7326   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951   -0.9469   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.5944   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268   -0.8110   -2.0014 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883   -0.0246    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149    0.1917    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    1.3397    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    1.9068    0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    1.9620   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    3.0711   -1.3829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    3.6813   -2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    3.1558   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    2.0336   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    1.4062   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4310   -1.0702    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -1.6202    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -2.8165    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8516   -3.0697    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -2.3111   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -0.7505   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -2.0522   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -0.7429   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -1.4655    3.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    1.1779    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -0.4982    2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -1.0218   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -1.3954   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318    0.2433    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    0.6415    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.0508    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    4.5794   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    3.6649   -2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685    1.5807   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  8  2  1  0
 30  9  1  0
 22 16  1  0
 30 25  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2   10                                                       
CONECT    2    1   11                                                       
CONECT    3    4    9                                                       
CONECT    4    3   15                                                       
CONECT    5    7   13                                                       
CONECT    6    8   13                                                       
CONECT    7    5   14                                                       
CONECT    8    6   14                                                       
CONECT    9    3   22                                                       
CONECT   10    1   25                                                       
CONECT   11    2   30                                                       
CONECT   12   13   23                                                       
CONECT   13    5    6   12                                                  
CONECT   14    7    8   21                                                  
CONECT   15    4   16   19                                                  
CONECT   16   15   18   22                                                  
CONECT   17   18   20   24                                                  
CONECT   18   16   17   26                                                  
CONECT   19   15   24   25                                                  
CONECT   20   17   23   27                                                  
CONECT   21   14                                                            
CONECT   22    9   16                                                       
CONECT   23   12   20                                                       
CONECT   24   17   19                                                       
CONECT   25   10   19   30                                                  
CONECT   26   18                                                            
CONECT   27   20                                                            
CONECT   28   30                                                            
CONECT   29   30                                                            
CONECT   30   11   25   28   29                                             
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0259494
HETATM    1  O1  UNL     1      -3.823   0.717   2.222  1.00  0.00           O  
HETATM    2  S1  UNL     1      -4.367   0.185   0.927  1.00  0.00           S  
HETATM    3  O2  UNL     1      -5.304   1.198   0.337  1.00  0.00           O  
HETATM    4  C1  UNL     1      -5.350  -1.272   1.302  1.00  0.00           C  
HETATM    5  C2  UNL     1      -5.015  -2.346   0.264  1.00  0.00           C  
HETATM    6  C3  UNL     1      -4.863  -1.663  -1.054  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.419  -1.213  -1.198  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.095  -0.257  -0.154  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.782   0.267  -0.065  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.814  -0.293   0.672  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.443   0.203   0.759  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.439  -0.490   1.595  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.933  -1.673   2.256  1.00  0.00           O  
HETATM   14  N3  UNL     1       2.558  -0.212   1.789  1.00  0.00           N  
HETATM   15  C8  UNL     1       3.816   0.101   2.006  1.00  0.00           C  
HETATM   16  C9  UNL     1       4.806  -0.162   0.910  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.430  -0.733  -0.279  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.395  -0.947  -1.254  1.00  0.00           C  
HETATM   19  C12 UNL     1       6.692  -0.594  -1.030  1.00  0.00           C  
HETATM   20  F1  UNL     1       7.627  -0.811  -2.001  1.00  0.00           F  
HETATM   21  C13 UNL     1       7.088  -0.025   0.147  1.00  0.00           C  
HETATM   22  C14 UNL     1       6.115   0.192   1.131  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.816   1.340   0.081  1.00  0.00           C  
HETATM   24  O4  UNL     1       2.022   1.907   0.100  1.00  0.00           O  
HETATM   25  C16 UNL     1      -0.188   1.962  -0.713  1.00  0.00           C  
HETATM   26  N4  UNL     1       0.160   3.071  -1.383  1.00  0.00           N  
HETATM   27  C17 UNL     1      -0.762   3.681  -2.143  1.00  0.00           C  
HETATM   28  C18 UNL     1      -2.035   3.156  -2.215  1.00  0.00           C  
HETATM   29  C19 UNL     1      -2.396   2.034  -1.540  1.00  0.00           C  
HETATM   30  C20 UNL     1      -1.432   1.406  -0.753  1.00  0.00           C  
HETATM   31  H1  UNL     1      -6.431  -1.070   1.181  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.175  -1.620   2.325  1.00  0.00           H  
HETATM   33  H3  UNL     1      -4.062  -2.816   0.613  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.852  -3.070   0.238  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.098  -2.311  -1.919  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.481  -0.750  -1.151  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.698  -2.052  -1.102  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.238  -0.743  -2.191  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.625  -1.465   3.217  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.040   1.178   2.290  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.250  -0.498   2.891  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.414  -1.022  -0.486  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.110  -1.395  -2.190  1.00  0.00           H  
HETATM   44  H14 UNL     1       8.132   0.243   0.291  1.00  0.00           H  
HETATM   45  H15 UNL     1       6.462   0.641   2.046  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.896   2.051   0.309  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.474   4.579  -2.684  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.745   3.665  -2.828  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.368   1.581  -1.562  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    8
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9
CONECT    9   10   10   30
CONECT   10   11
CONECT   11   12   23   23
CONECT   12   13   14   14
CONECT   13   39
CONECT   14   15
CONECT   15   16   40   41
CONECT   16   17   17   22
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20   21
CONECT   21   22   22   44
CONECT   22   45
CONECT   23   24   25
CONECT   24   46
CONECT   25   26   26   30
CONECT   26   27
CONECT   27   28   28   47
CONECT   28   29   48
CONECT   29   30   30   49
END

HMDB0259494
     RDKit          3D
5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyri...
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.8228    0.7173    2.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667    0.1848    0.9266 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3042    1.1976    0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503   -1.2718    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148   -2.3464    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -1.6634   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.2134   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -0.2573   -0.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.2670   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -0.2933    0.6717 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432    0.2026    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -0.4896    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -1.6727    2.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -0.2116    1.7888 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    0.1013    2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063   -0.1616    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -0.7326   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951   -0.9469   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.5944   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268   -0.8110   -2.0014 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883   -0.0246    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149    0.1917    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    1.3397    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    1.9068    0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    1.9620   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    3.0711   -1.3829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    3.6813   -2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    3.1558   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    2.0336   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    1.4062   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4310   -1.0702    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -1.6202    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -2.8165    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8516   -3.0697    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -2.3111   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -0.7505   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -2.0522   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -0.7429   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -1.4655    3.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    1.1779    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -0.4982    2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -1.0218   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -1.3954   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318    0.2433    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    0.6415    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.0508    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    4.5794   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    3.6649   -2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685    1.5807   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  8  2  1  0
 30  9  1  0
 22 16  1  0
 30 25  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(1,1-Dioxo-1,2-thiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboximidate	HMDB
5-DTF-HNC	HMDB
5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide	MeSH

Chemical Formula

C₂₀H₁₉FN₄O₄S

Average Molecular Weight

430.453

Monoisotopic Molecular Weight

430.111104011

IUPAC Name

5-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboximidic acid

Traditional Name

5-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboximidic acid

CAS Registry Number

Not Available

SMILES

OC(=NCC1=CC=C(F)C=C1)C1=C(O)C2=C(C=CC=N2)C(=N1)N1CCCCS1(=O)=O

InChI Identifier

InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)

InChI Key

DIDKWCOCQJWMDJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridines

Alternative Parents

Substituents

Naphthyridine
Pyridine carboxylic acid or derivatives
2-heteroaryl carboxamide
Delta-sultam
Hydroxypyridine
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Imidolactam
Benzenoid
1,2-thiazinane
Organosulfonic acid amide
Pyridine
Organic sulfonic acid amide
Heteroaromatic compound
Vinylogous acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.23	ALOGPS
logP	3.16	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	3.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.32 m³·mol⁻¹	ChemAxon
Polarizability	41.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.571	30932474
DeepCCS	[M-H]-	194.213	30932474
DeepCCS	[M-2H]-	228.484	30932474
DeepCCS	[M+Na]+	203.7	30932474
AllCCS	[M+H]+	196.9	32859911
AllCCS	[M+H-H2O]+	194.5	32859911
AllCCS	[M+NH4]+	199.2	32859911
AllCCS	[M+Na]+	199.8	32859911
AllCCS	[M-H]-	192.9	32859911
AllCCS	[M+Na-2H]-	193.0	32859911
AllCCS	[M+HCOO]-	193.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide	OC(=NCC1=CC=C(F)C=C1)C1=C(O)C2=C(C=CC=N2)C(=N1)N1CCCCS1(=O)=O	4935.1	Standard polar	33892256
5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide	OC(=NCC1=CC=C(F)C=C1)C1=C(O)C2=C(C=CC=N2)C(=N1)N1CCCCS1(=O)=O	3738.1	Standard non polar	33892256
5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide	OC(=NCC1=CC=C(F)C=C1)C1=C(O)C2=C(C=CC=N2)C(=N1)N1CCCCS1(=O)=O	3560.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9206100000-7fffb65d51ea825ce71b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

403005

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

457930

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide (HMDB0259494)

MOL for HMDB0259494 (5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide)

3D MOL for HMDB0259494 (5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide)

3D SDF for HMDB0259494 (5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide)

3D-SDF for HMDB0259494 (5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide)

PDB for HMDB0259494 (5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide)

3D PDB for HMDB0259494 (5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide)

SMILES for HMDB0259494 (5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide)

INCHI for HMDB0259494 (5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide)

Structure for HMDB0259494 (5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide)

3D Structure for HMDB0259494 (5-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra